{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1363388845183188736.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1063/1.3581788"}},{"identifier":{"@type":"URI","@value":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3581788/14019816/151101_1_online.pdf"}}],"dc:title":[{"@value":"Communication: Tailoring the optical gap in light-harvesting molecules"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>Systematically varying the optical gap that is associated with charge-transfer excitations is an important step in the design of light-harvesting molecules. So far the guidance that time-dependent density functional theory could give in this process was limited by the traditional functionals’ inability to describe charge-transfer excitations. We show that a nonempirical range-separated hybrid approach allows to reliably predict charge-transfer excitations for molecules of practically relevant complexity. Calculated absorption energies agree with measured ones. We predict from theory that by varying the number of thiophenes in donor-acceptor-donor molecules, the energy of the lowest optical absorption can be tuned to the lower end of the visible spectrum. Saturation sets in at about five thiophene rings.</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1383388845183188736","@type":"Researcher","foaf:name":[{"@value":"A. Karolewski"}],"jpcoar:affiliationName":[{"@value":"University of Bayreuth 1 Theoretical Physics IV, , D-95440 Bayreuth, Germany"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388845183188739","@type":"Researcher","foaf:name":[{"@value":"T. Stein"}],"jpcoar:affiliationName":[{"@value":"Hebrew University 2 Fritz Haber Center for Molecular Dynamics, , Jerusalem 91904, Israel"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388845183188737","@type":"Researcher","foaf:name":[{"@value":"R. Baer"}],"jpcoar:affiliationName":[{"@value":"Hebrew University 2 Fritz Haber Center for Molecular Dynamics, , Jerusalem 91904, Israel"}]},{"@id":"https://cir.nii.ac.jp/crid/1383388845183188738","@type":"Researcher","foaf:name":[{"@value":"S. Kümmel"}],"jpcoar:affiliationName":[{"@value":"University of Bayreuth 1 Theoretical Physics IV, , D-95440 Bayreuth, Germany"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"00219606"},{"@type":"EISSN","@value":"10897690"}],"prism:publicationName":[{"@value":"The Journal of Chemical Physics"}],"dc:publisher":[{"@value":"AIP Publishing"}],"prism:publicationDate":"2011-04-21","prism:volume":"134","prism:number":"15"},"reviewed":"false","url":[{"@id":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3581788/14019816/151101_1_online.pdf"}],"createdAt":"2011-04-22","modifiedAt":"2023-06-25","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360004230162809472","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Long‐range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1063/1.3581788"},{"@type":"CROSSREF","@value":"10.1002/jcc.23222_references_DOI_6qYR3nRCHd6qKpg72BvOEM9HewC"}]}